Density functional studies of the bπ.aσ charge-transfer complex formed between ethyne and chlorine monofluoride

Journal of Physical Chemistry A

Volumn 101, Issue 16, 1997, Pages 3021-3024

  García, América ^a,b   Cruz, Elso M ^a,b   Sarasola, Cecilia ^a   Ugalde, Jesus M ^a  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^b UNIVERSIDAD DE ORIENTE   (Cuba)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001347790     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9628646     Document Type: Article

References (35)

1. Ruasse, M.-F. Adv. Phys. Org. Chem. 1993, 28, 207.
2. Mulliken, R. S.; Pearson, W. B. Molecular Complexes; Wiley-Interscience: New York, 1969.
3. Legon, A. C. J. Chem. Soc., Faraday Trans. 1995, 91, 1881 and references therein.
4. Legon, A. C. J. Chem. Soc., Chem. Commun. 1996, 109.
5. Legon, A. C.; Rego, C. A.; Wallwork, A. L. J. Chem. Phys. 1992, 97, 3050.
6. Chalasinski, G.; Szczesniak, M. M. Chem. Rev. 1994, 94, 1723.
7. Chalasinski, G.; Gutowski, M. Chem. Rev. 1988, 88, 943.
8. Hobza, P.; Zahradnik, R. Chem. Rev. 1988, 88, 871.
9. Prissete, J.; Seger, G.; Kochanski, E. J. Am. Chem. Soc. 1978, 100, 6941.
10. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989. Laird, B. B.; Ross, R. B.; Ziegler, T. Chemical Applications of Density-Functional Theory; ACS Symp. Ser. No. 629; Washington, DC, 1996.
11. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989. Laird, B. B.; Ross, R. B.; Ziegler, T. Chemical Applications of Density-Functional Theory; ACS Symp. Ser. No. 629; Washington, DC, 1996.
12. St-Amant, A. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 1996; Vol. 7.
13. Herges, R. Angew. Chem., Int. Ed. Engl. 1995, 34, 51.
14. Kristyan, S.; Pulay, P. Chem. Phys. Lett. 1994, 229, 175.
15. Lundqvist, B. Y.; Andersson, Y.; Stiao, H.; Chan, S.; Langreth, D. C. Int. J. Quantum Chem. 1995, 56, 247.
16. Perez-Jorda, J. M.; Becke, A. D. Chem. Phys. Lett. 1995, 233, 134.
17. (a) Ruiz, E.; Salahub, D. R.; Vela, A. J. Am. Chem. Soc. 1995, 117, 1141.
18. (b) J. Phys. Chem. 1996, 100, 12265.
19. Hinds, H.; Holloway, J. H. ; Legon, A. C. J. Chem. Soc., Faraday Trans. 1996, 92, 1291.
20. Ugalde, J. M.; Sarasola, C.; Aguado, M. J. Phys. B 1994, 27, 423.
21. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
22. García, A.; Cruz, E. M.; Sarasola, C.; Ugalde, J. M. J. Mol. Struct. (THEOCHEM) 1996, 363, 279.
23. García, A.; Cruz, E. M.; Sarasola, C; Ugalde, J. M. J. Mol. Struct. (THEOCHEM), in press.
24. (a) Mc Lean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639.
25. (b) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem Phys. 1980, 72, 650.
26. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94/DFT (Revision A.1); Gaussian, Inc.: Pittsburgh, PA, 1995.
27. For a complete explanation of the acronyms used in this paper, see: Frish, M. J.; Frish, A.; Foresman, J. B. Gaussian 94 User's Reference; Gaussian Inc.: Pittsburgh, 1995; pp 58-63.
28. (a) Boyds, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
29. (b) Schwenke, D. W.; Truhlar, B. D. J. Chem. Phys. 1985, 82, 2418.
30. Read, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
31. NBO Version 3.1; Glendening, A. E.; Read, A. E. ; Carpenter, J, E.; Weinhold, F.
32. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
33. Morokuma, K. Acc. Chem. Res. 1977, 10, 294.
34. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1993, 98, 5612.
35. Lopez, X.; Ugalde, J. M.; Sarasola, C.; Cossío, F. P. Can. J. Chem. 1996, 74, 1032.